ACCESSION: MSBNK-BAFG-CSL2311108171
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-67-6
CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.917 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-08fr-0890000000-e1827fcce9899ae1a8c3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.0531 4.3 12
  117.0568 14.3 40
  141.0694 5.7 16
  152.0608 7.6 21
  153.0696 10.4 29
  165.0691 34.6 97
  166.0634 6.4 18
  167.0729 158.5 448
  180.0802 68.5 193
  181.0682 13.6 38
  181.0874 29.8 84
  182.0962 107.6 304
  183.0775 7.9 22
  190.0641 15.5 43
  191.072 11.7 33
  192.0794 16 45
  193.0878 11.8 33
  194.0675 4.4 12
  195.0672 47.7 134
  207.0674 13.6 38
  208.0752 188 531
  209.0828 89.1 251
  210.0908 353.4 999
//
